FMO DATABASE

FMODB ID: QNY8Y

Calculation Name: 4GTN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4GTN

Chain ID: A

ChEMBL ID:

UniProt ID: P00500

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	341
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5115985.430424
FMO2-HF: Nuclear repulsion	4985583.690637
FMO2-HF: Total energy	-130401.739787
FMO2-MP2: Total energy	-130777.130153

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:17:PRO)

Summations of interaction energy for fragment #1(A:17:PRO)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-4.39	0.343	6.513	-4.498	-6.749	0.016

Interaction energy analysis for fragmet #1(A:17:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.090 / q_NPA : 0.014

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	19	LEU	0	0.015	-0.007	2.114	-3.917	-0.117	1.711	-1.965	-3.546	0.005
4	A	20	ARG	1	0.975	1.026	1.720	-1.161	-0.705	4.800	-2.487	-2.769	0.011
5	A	21	ALA	0	-0.015	-0.012	3.571	0.653	0.994	0.003	-0.043	-0.302	0.000
6	A	22	ASN	0	0.042	0.018	5.653	0.275	0.275	0.000	0.000	0.000	0.000
7	A	23	ILE	0	0.076	0.056	6.853	0.177	0.177	0.000	0.000	0.000	0.000
8	A	24	GLN	0	-0.020	-0.025	7.117	0.262	0.262	0.000	0.000	0.000	0.000
9	A	25	GLN	0	-0.047	-0.017	9.461	0.073	0.073	0.000	0.000	0.000	0.000
10	A	26	ALA	0	0.058	0.027	11.250	0.055	0.055	0.000	0.000	0.000	0.000
11	A	27	LEU	0	0.017	0.008	11.592	0.043	0.043	0.000	0.000	0.000	0.000
12	A	28	ASN	0	-0.027	-0.014	13.710	0.041	0.041	0.000	0.000	0.000	0.000
13	A	29	HIS	0	-0.008	0.014	15.393	0.039	0.039	0.000	0.000	0.000	0.000
14	A	30	ILE	0	0.051	0.039	15.975	0.016	0.016	0.000	0.000	0.000	0.000
15	A	31	THR	0	-0.083	-0.050	17.936	0.017	0.017	0.000	0.000	0.000	0.000
16	A	32	LYS	1	0.890	0.947	18.302	0.089	0.089	0.000	0.000	0.000	0.000
17	A	33	ASN	0	-0.019	-0.017	21.860	0.001	0.001	0.000	0.000	0.000	0.000
18	A	34	ILE	0	-0.044	-0.016	20.207	0.003	0.003	0.000	0.000	0.000	0.000
19	A	35	HIS	0	0.012	-0.004	20.025	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	36	LEU	0	-0.022	-0.006	14.970	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	37	THR	0	0.025	0.002	17.249	0.008	0.008	0.000	0.000	0.000	0.000
22	A	38	GLN	0	0.043	0.003	17.828	-0.024	-0.024	0.000	0.000	0.000	0.000
23	A	39	ALA	0	0.029	0.017	15.443	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	40	GLN	0	0.019	0.011	13.340	-0.019	-0.019	0.000	0.000	0.000	0.000
25	A	41	MET	0	-0.010	0.009	13.136	-0.050	-0.050	0.000	0.000	0.000	0.000
26	A	42	GLU	-1	-0.835	-0.913	14.304	-0.216	-0.216	0.000	0.000	0.000	0.000
27	A	43	ASP	-1	-0.906	-0.940	9.602	-0.406	-0.406	0.000	0.000	0.000	0.000
28	A	44	VAL	0	-0.013	-0.008	9.784	-0.077	-0.077	0.000	0.000	0.000	0.000
29	A	45	MET	0	0.008	-0.005	10.684	-0.022	-0.022	0.000	0.000	0.000	0.000
30	A	46	ARG	1	0.910	0.951	10.781	0.308	0.308	0.000	0.000	0.000	0.000
31	A	47	SER	0	-0.054	-0.042	6.787	-0.096	-0.096	0.000	0.000	0.000	0.000
32	A	48	ILE	0	-0.036	-0.013	8.496	0.001	0.001	0.000	0.000	0.000	0.000
33	A	49	MET	0	-0.027	-0.009	11.035	0.041	0.041	0.000	0.000	0.000	0.000
34	A	50	GLN	0	-0.028	-0.009	9.138	0.056	0.056	0.000	0.000	0.000	0.000
35	A	51	GLY	0	-0.031	-0.002	9.594	-0.042	-0.042	0.000	0.000	0.000	0.000
36	A	52	ASN	0	-0.043	-0.017	4.724	-0.213	-0.077	-0.001	-0.003	-0.132	0.000
37	A	53	ALA	0	-0.007	-0.012	5.392	-0.101	-0.101	0.000	0.000	0.000	0.000
38	A	54	THR	0	-0.040	-0.015	7.968	0.055	0.055	0.000	0.000	0.000	0.000
39	A	55	GLU	-1	-0.812	-0.925	10.066	-0.073	-0.073	0.000	0.000	0.000	0.000
40	A	56	ALA	0	0.002	0.004	13.272	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	57	GLN	0	-0.009	-0.013	6.661	-0.050	-0.050	0.000	0.000	0.000	0.000
42	A	58	ILE	0	0.040	0.029	12.127	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	59	GLY	0	0.050	0.019	14.154	0.004	0.004	0.000	0.000	0.000	0.000
44	A	60	ALA	0	-0.021	-0.013	14.602	0.004	0.004	0.000	0.000	0.000	0.000
45	A	61	LEU	0	-0.003	-0.006	11.604	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	62	MET	0	-0.044	-0.007	16.122	0.006	0.006	0.000	0.000	0.000	0.000
47	A	63	MET	0	0.004	0.007	19.121	0.006	0.006	0.000	0.000	0.000	0.000
48	A	64	GLY	0	-0.003	-0.013	19.131	0.006	0.006	0.000	0.000	0.000	0.000
49	A	65	LEU	0	-0.039	-0.029	17.194	0.003	0.003	0.000	0.000	0.000	0.000
50	A	66	ARG	1	0.936	0.980	21.011	0.063	0.063	0.000	0.000	0.000	0.000
51	A	67	MET	0	-0.082	-0.057	23.612	0.007	0.007	0.000	0.000	0.000	0.000
52	A	68	LYS	1	0.785	0.923	20.796	0.109	0.109	0.000	0.000	0.000	0.000
53	A	69	GLY	0	0.013	0.020	24.662	0.005	0.005	0.000	0.000	0.000	0.000
54	A	70	GLU	-1	-0.927	-0.983	22.464	-0.095	-0.095	0.000	0.000	0.000	0.000
55	A	71	SER	0	0.009	0.009	23.126	0.006	0.006	0.000	0.000	0.000	0.000
56	A	72	ILE	0	0.058	0.019	24.615	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	73	ASP	-1	-0.821	-0.900	22.685	-0.108	-0.108	0.000	0.000	0.000	0.000
58	A	74	GLU	-1	-0.790	-0.885	19.535	-0.140	-0.140	0.000	0.000	0.000	0.000
59	A	75	ILE	0	0.046	0.009	20.377	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	76	THR	0	-0.012	-0.009	22.530	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	77	ALA	0	-0.009	-0.006	18.195	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	78	ALA	0	0.005	-0.001	17.905	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	79	ALA	0	0.039	0.016	18.951	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	80	ARG	1	0.821	0.900	20.377	0.142	0.142	0.000	0.000	0.000	0.000
65	A	81	VAL	0	0.005	0.010	14.972	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	82	MET	0	-0.049	-0.026	18.163	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	83	ARG	1	0.972	0.974	19.861	0.111	0.111	0.000	0.000	0.000	0.000
68	A	84	GLU	-1	-0.927	-0.970	17.830	-0.189	-0.189	0.000	0.000	0.000	0.000
69	A	85	DLE	0	-0.082	-0.040	15.258	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	86	ALA	0	0.021	0.033	19.534	0.004	0.004	0.000	0.000	0.000	0.000
71	A	87	ILE	0	-0.033	-0.012	23.122	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	88	LYS	1	0.837	0.907	22.567	0.125	0.125	0.000	0.000	0.000	0.000
73	A	89	ILE	0	-0.038	-0.004	28.284	0.001	0.001	0.000	0.000	0.000	0.000
74	A	90	ASP	-1	-0.833	-0.889	31.888	-0.066	-0.066	0.000	0.000	0.000	0.000
75	A	91	VAL	0	0.011	0.003	33.896	0.004	0.004	0.000	0.000	0.000	0.000
76	A	92	SER	0	-0.067	-0.069	34.649	0.003	0.003	0.000	0.000	0.000	0.000
77	A	93	ASP	-1	-0.834	-0.889	36.940	-0.046	-0.046	0.000	0.000	0.000	0.000
78	A	94	ILE	0	-0.039	-0.012	40.064	0.003	0.003	0.000	0.000	0.000	0.000
79	A	95	GLN	0	-0.025	-0.021	41.650	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	96	TYR	0	-0.031	-0.014	44.048	0.001	0.001	0.000	0.000	0.000	0.000
81	A	97	LEU	0	0.032	0.039	36.882	0.000	0.000	0.000	0.000	0.000	0.000
82	A	98	VAL	0	-0.050	-0.035	38.741	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	99	ASP	-1	-0.769	-0.890	33.544	-0.061	-0.061	0.000	0.000	0.000	0.000
84	A	100	ILE	0	-0.013	-0.007	36.996	0.001	0.001	0.000	0.000	0.000	0.000
85	A	101	VAL	0	-0.031	-0.007	32.026	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	102	GLY	0	0.075	0.040	33.395	0.002	0.002	0.000	0.000	0.000	0.000
87	A	103	THR	0	-0.111	-0.064	29.785	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	104	GLY	0	-0.039	0.006	31.226	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	105	GLY	0	0.029	0.009	33.864	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	106	ASP	-1	-0.910	-0.961	35.636	-0.037	-0.037	0.000	0.000	0.000	0.000
91	A	107	GLY	0	-0.012	0.012	37.498	0.001	0.001	0.000	0.000	0.000	0.000
92	A	108	GLN	0	-0.105	-0.060	38.777	0.002	0.002	0.000	0.000	0.000	0.000
93	A	109	ASN	0	0.026	-0.005	40.951	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	110	LEU	0	0.052	0.036	42.600	0.002	0.002	0.000	0.000	0.000	0.000
95	A	111	PHE	0	0.005	-0.002	43.239	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	112	ASN	0	0.051	0.040	40.318	0.001	0.001	0.000	0.000	0.000	0.000
97	A	113	VAL	0	0.061	0.041	43.093	0.000	0.000	0.000	0.000	0.000	0.000
98	A	114	SER	0	0.044	0.011	39.239	0.000	0.000	0.000	0.000	0.000	0.000
99	A	115	THR	0	0.006	0.003	40.679	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	116	ALA	0	0.034	0.011	42.465	0.000	0.000	0.000	0.000	0.000	0.000
101	A	117	SER	0	0.000	-0.013	43.454	0.001	0.001	0.000	0.000	0.000	0.000
102	A	118	SER	0	-0.021	-0.003	41.492	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	119	PHE	0	0.007	-0.002	43.691	0.000	0.000	0.000	0.000	0.000	0.000
104	A	120	VAL	0	0.001	0.001	47.034	0.001	0.001	0.000	0.000	0.000	0.000
105	A	121	ILE	0	0.001	-0.006	43.004	0.001	0.001	0.000	0.000	0.000	0.000
106	A	122	ALA	0	-0.005	0.008	45.475	0.000	0.000	0.000	0.000	0.000	0.000
107	A	123	ALA	0	-0.070	-0.042	47.076	0.001	0.001	0.000	0.000	0.000	0.000
108	A	124	ALA	0	-0.038	-0.017	49.537	0.001	0.001	0.000	0.000	0.000	0.000
109	A	125	GLY	0	-0.015	0.006	49.605	0.001	0.001	0.000	0.000	0.000	0.000
110	A	126	ALA	0	-0.043	-0.006	44.707	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	127	THR	0	-0.021	-0.015	41.133	0.001	0.001	0.000	0.000	0.000	0.000
112	A	128	ILE	0	-0.034	-0.017	38.929	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	129	ALA	0	0.004	0.007	35.839	0.001	0.001	0.000	0.000	0.000	0.000
114	A	130	LYS	1	0.875	0.946	35.581	0.049	0.049	0.000	0.000	0.000	0.000
115	A	131	HIS	0	-0.036	-0.004	28.517	0.002	0.002	0.000	0.000	0.000	0.000
116	A	132	GLY	0	0.009	-0.002	32.077	0.002	0.002	0.000	0.000	0.000	0.000
117	A	133	ASN	0	0.012	0.005	30.414	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	142	SER	0	0.003	-0.006	37.631	0.000	0.000	0.000	0.000	0.000	0.000
119	A	143	SER	0	0.055	0.018	36.823	0.000	0.000	0.000	0.000	0.000	0.000
120	A	144	ASP	-1	-0.859	-0.929	38.776	-0.032	-0.032	0.000	0.000	0.000	0.000
121	A	145	LEU	0	-0.043	-0.018	41.484	0.002	0.002	0.000	0.000	0.000	0.000
122	A	146	LEU	0	-0.008	-0.006	39.938	0.001	0.001	0.000	0.000	0.000	0.000
123	A	147	GLU	-1	-0.786	-0.904	40.574	-0.034	-0.034	0.000	0.000	0.000	0.000
124	A	148	GLN	0	-0.124	-0.065	44.104	0.002	0.002	0.000	0.000	0.000	0.000
125	A	149	ALA	0	-0.079	-0.042	46.552	0.002	0.002	0.000	0.000	0.000	0.000
126	A	150	GLY	0	-0.007	0.002	47.781	0.001	0.001	0.000	0.000	0.000	0.000
127	A	151	ILE	0	-0.048	-0.010	43.066	0.000	0.000	0.000	0.000	0.000	0.000
128	A	152	ASN	0	0.018	0.028	41.978	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	153	LEU	0	0.003	-0.016	38.317	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	154	ASP	-1	-0.924	-0.933	37.717	-0.039	-0.039	0.000	0.000	0.000	0.000
131	A	155	LEU	0	-0.089	-0.065	37.459	0.002	0.002	0.000	0.000	0.000	0.000
132	A	156	ASP	-1	-0.823	-0.913	34.630	-0.049	-0.049	0.000	0.000	0.000	0.000
133	A	157	MET	0	0.022	-0.005	30.518	0.001	0.001	0.000	0.000	0.000	0.000
134	A	158	GLN	0	0.011	-0.007	34.010	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	159	GLN	0	0.019	0.019	36.860	0.001	0.001	0.000	0.000	0.000	0.000
136	A	160	THR	0	-0.001	0.002	35.753	0.002	0.002	0.000	0.000	0.000	0.000
137	A	161	GLU	-1	-0.825	-0.916	36.185	-0.052	-0.052	0.000	0.000	0.000	0.000
138	A	162	ARG	1	0.872	0.935	38.403	0.037	0.037	0.000	0.000	0.000	0.000
139	A	163	CYS	0	-0.067	-0.015	40.877	0.002	0.002	0.000	0.000	0.000	0.000
140	A	164	ILE	0	-0.001	0.000	37.040	0.001	0.001	0.000	0.000	0.000	0.000
141	A	165	ARG	1	0.732	0.835	38.370	0.048	0.048	0.000	0.000	0.000	0.000
142	A	166	GLU	-1	-0.898	-0.947	43.421	-0.032	-0.032	0.000	0.000	0.000	0.000
143	A	167	MET	0	-0.034	-0.001	45.373	0.002	0.002	0.000	0.000	0.000	0.000
144	A	168	GLY	0	0.044	0.051	44.782	0.001	0.001	0.000	0.000	0.000	0.000
145	A	169	VAL	0	-0.007	-0.015	41.844	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	170	GLY	0	-0.001	0.000	39.592	0.001	0.001	0.000	0.000	0.000	0.000
147	A	171	PHE	0	-0.024	-0.020	37.421	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	172	LEU	0	0.010	0.012	32.155	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	173	PHE	0	0.023	0.014	32.093	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	174	ALA	0	0.079	0.024	29.824	0.000	0.000	0.000	0.000	0.000	0.000
151	A	175	PRO	0	-0.145	0.011	25.380	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	176	ASN	0	-0.006	-0.033	26.424	0.001	0.001	0.000	0.000	0.000	0.000
153	A	177	HIS	0	0.164	-0.006	23.011	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	178	HIS	0	0.010	-0.052	22.510	0.008	0.008	0.000	0.000	0.000	0.000
155	A	179	LYN	0	-0.021	0.056	19.869	0.010	0.010	0.000	0.000	0.000	0.000
156	A	180	ALA	0	0.003	0.010	18.558	0.006	0.006	0.000	0.000	0.000	0.000
157	A	181	MET	0	0.012	0.009	18.031	-0.017	-0.017	0.000	0.000	0.000	0.000
158	A	182	LYS	1	0.950	0.968	15.990	0.140	0.140	0.000	0.000	0.000	0.000
159	A	183	TYR	0	-0.035	-0.021	12.893	0.033	0.033	0.000	0.000	0.000	0.000
160	A	184	ALA	0	0.059	0.041	15.886	0.004	0.004	0.000	0.000	0.000	0.000
161	A	185	VAL	0	-0.019	-0.010	17.943	0.013	0.013	0.000	0.000	0.000	0.000
162	A	186	GLY	0	0.010	0.014	19.737	0.009	0.009	0.000	0.000	0.000	0.000
163	A	187	PRO	0	0.120	0.040	16.584	0.008	0.008	0.000	0.000	0.000	0.000
164	A	188	ARG	1	0.932	0.973	19.624	0.095	0.095	0.000	0.000	0.000	0.000
165	A	189	ARG	1	0.825	0.926	22.309	0.042	0.042	0.000	0.000	0.000	0.000
166	A	190	GLU	-1	-0.932	-0.965	20.573	-0.032	-0.032	0.000	0.000	0.000	0.000
167	A	191	LEU	0	-0.027	-0.024	20.561	0.005	0.005	0.000	0.000	0.000	0.000
168	A	192	GLY	0	0.007	0.022	24.152	0.004	0.004	0.000	0.000	0.000	0.000
169	A	193	ILE	0	-0.061	-0.019	23.052	0.002	0.002	0.000	0.000	0.000	0.000
170	A	194	ARG	1	0.870	0.945	25.809	0.042	0.042	0.000	0.000	0.000	0.000
171	A	195	SER	0	0.035	0.004	21.860	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	196	ILE	0	0.127	0.050	19.172	0.003	0.003	0.000	0.000	0.000	0.000
173	A	197	PHE	0	0.016	-0.009	16.130	0.000	0.000	0.000	0.000	0.000	0.000
174	A	198	ASN	0	-0.053	-0.028	22.135	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	199	LEU	0	0.054	0.034	24.878	0.004	0.004	0.000	0.000	0.000	0.000
176	A	200	LEU	0	0.006	-0.008	19.827	0.001	0.001	0.000	0.000	0.000	0.000
177	A	201	GLY	0	-0.014	0.012	23.950	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	202	PRO	0	0.025	-0.011	25.725	0.000	0.000	0.000	0.000	0.000	0.000
179	A	203	LEU	0	-0.018	-0.006	25.371	0.002	0.002	0.000	0.000	0.000	0.000
180	A	204	THR	0	-0.070	-0.035	23.325	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	205	ASN	0	0.026	0.005	26.154	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	206	PRO	0	-0.041	-0.004	27.971	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	207	ALA	0	0.005	-0.002	28.953	0.000	0.000	0.000	0.000	0.000	0.000
184	A	208	GLY	0	0.005	0.020	30.957	0.002	0.002	0.000	0.000	0.000	0.000
185	A	209	VAL	0	-0.010	-0.003	31.903	0.003	0.003	0.000	0.000	0.000	0.000
186	A	210	LYS	1	0.921	0.961	32.831	0.063	0.063	0.000	0.000	0.000	0.000
187	A	211	ARG	1	0.863	0.938	35.265	0.046	0.046	0.000	0.000	0.000	0.000
188	A	212	PHE	0	0.025	0.007	31.812	0.000	0.000	0.000	0.000	0.000	0.000
189	A	213	VAL	0	0.019	0.018	36.859	0.001	0.001	0.000	0.000	0.000	0.000
190	A	214	ILE	0	-0.021	-0.024	31.898	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	215	GLY	0	0.066	0.041	35.386	0.002	0.002	0.000	0.000	0.000	0.000
192	A	216	VAL	0	-0.027	-0.026	31.971	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	217	PHE	0	-0.011	-0.031	28.672	0.003	0.003	0.000	0.000	0.000	0.000
194	A	218	SER	0	-0.009	-0.029	34.266	0.002	0.002	0.000	0.000	0.000	0.000
195	A	219	ASP	-1	-0.771	-0.868	35.894	-0.038	-0.038	0.000	0.000	0.000	0.000
196	A	220	GLU	-1	-0.921	-0.953	33.999	-0.042	-0.042	0.000	0.000	0.000	0.000
197	A	221	LEU	0	-0.041	-0.024	29.560	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	222	CYS	0	-0.034	0.006	32.851	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	223	ARG	1	0.866	0.893	34.430	0.046	0.046	0.000	0.000	0.000	0.000
200	A	224	PRO	0	0.004	-0.002	30.208	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	225	ILE	0	0.061	0.021	28.382	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	226	ALA	0	0.006	0.014	31.106	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	227	GLU	-1	-0.863	-0.938	31.383	-0.060	-0.060	0.000	0.000	0.000	0.000
204	A	228	VAL	0	-0.047	-0.015	26.423	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	229	MET	0	-0.002	0.000	28.883	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	230	LYS	1	0.940	0.986	30.923	0.056	0.056	0.000	0.000	0.000	0.000
207	A	231	GLN	0	-0.046	-0.013	27.236	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	232	LEU	0	-0.100	-0.044	24.745	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	233	GLY	0	-0.021	-0.011	28.377	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	234	ALA	0	-0.036	-0.016	31.693	0.003	0.003	0.000	0.000	0.000	0.000
211	A	235	GLU	-1	-0.948	-0.983	33.879	-0.051	-0.051	0.000	0.000	0.000	0.000
212	A	236	HIS	0	-0.139	-0.087	37.659	0.002	0.002	0.000	0.000	0.000	0.000
213	A	237	VAL	0	-0.011	0.000	34.508	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	238	MET	0	0.010	0.019	37.837	0.002	0.002	0.000	0.000	0.000	0.000
215	A	239	VAL	0	-0.034	-0.005	34.305	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	240	VAL	0	0.016	0.004	37.153	0.002	0.002	0.000	0.000	0.000	0.000
217	A	241	HIS	1	0.892	0.929	37.547	0.037	0.037	0.000	0.000	0.000	0.000
218	A	242	SER	0	-0.031	-0.037	39.517	0.001	0.001	0.000	0.000	0.000	0.000
219	A	243	LYS	1	0.923	0.953	42.138	0.029	0.029	0.000	0.000	0.000	0.000
220	A	244	ASP	-1	-0.793	-0.848	44.170	-0.028	-0.028	0.000	0.000	0.000	0.000
221	A	245	GLY	0	0.018	0.012	40.425	0.000	0.000	0.000	0.000	0.000	0.000
222	A	246	LEU	0	-0.017	0.004	39.788	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	247	ASP	-1	-0.904	-0.944	35.627	-0.047	-0.047	0.000	0.000	0.000	0.000
224	A	248	GLU	-1	-0.851	-0.956	37.967	-0.038	-0.038	0.000	0.000	0.000	0.000
225	A	249	ILE	0	-0.052	-0.032	40.919	0.001	0.001	0.000	0.000	0.000	0.000
226	A	250	SER	0	-0.004	-0.021	44.331	0.001	0.001	0.000	0.000	0.000	0.000
227	A	251	LEU	0	0.000	-0.014	46.579	0.000	0.000	0.000	0.000	0.000	0.000
228	A	252	ALA	0	-0.002	-0.022	49.163	0.001	0.001	0.000	0.000	0.000	0.000
229	A	253	SER	0	-0.035	-0.025	47.077	0.001	0.001	0.000	0.000	0.000	0.000
230	A	254	GLN	0	-0.069	-0.019	47.248	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	255	THR	0	0.005	-0.006	42.662	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	256	TYR	0	-0.061	-0.079	39.285	0.002	0.002	0.000	0.000	0.000	0.000
233	A	257	ILE	0	0.012	-0.002	40.965	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	258	ALA	0	0.007	0.015	37.345	0.001	0.001	0.000	0.000	0.000	0.000
235	A	259	GLU	-1	-0.784	-0.855	38.915	-0.040	-0.040	0.000	0.000	0.000	0.000
236	A	260	LEU	0	-0.031	0.000	34.761	0.000	0.000	0.000	0.000	0.000	0.000
237	A	261	LYS	1	0.961	0.947	38.681	0.036	0.036	0.000	0.000	0.000	0.000
238	A	262	ASN	0	-0.004	0.008	41.356	0.000	0.000	0.000	0.000	0.000	0.000
239	A	263	GLY	0	0.002	0.008	37.939	0.000	0.000	0.000	0.000	0.000	0.000
240	A	264	GLU	-1	-0.958	-0.980	38.635	-0.040	-0.040	0.000	0.000	0.000	0.000
241	A	265	VAL	0	0.000	-0.009	35.918	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	266	THR	0	-0.045	-0.007	39.377	0.002	0.002	0.000	0.000	0.000	0.000
243	A	267	GLU	-1	-0.758	-0.834	39.279	-0.045	-0.045	0.000	0.000	0.000	0.000
244	A	268	TRP	0	-0.050	-0.022	42.506	0.002	0.002	0.000	0.000	0.000	0.000
245	A	269	VAL	0	0.002	-0.005	44.517	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	270	LEU	0	0.010	0.026	46.861	0.001	0.001	0.000	0.000	0.000	0.000
247	A	271	ASN	0	-0.006	-0.015	48.601	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	272	PRO	0	0.049	0.027	50.699	0.000	0.000	0.000	0.000	0.000	0.000
249	A	273	GLU	-1	-0.723	-0.805	52.643	-0.021	-0.021	0.000	0.000	0.000	0.000
250	A	274	ASP	-1	-0.848	-0.908	52.166	-0.024	-0.024	0.000	0.000	0.000	0.000
251	A	275	VAL	0	-0.123	-0.079	51.959	0.000	0.000	0.000	0.000	0.000	0.000
252	A	276	ASN	0	-0.080	-0.035	54.900	0.000	0.000	0.000	0.000	0.000	0.000
253	A	277	ILE	0	-0.005	0.001	53.142	0.000	0.000	0.000	0.000	0.000	0.000
254	A	278	PRO	0	-0.013	-0.007	55.856	0.000	0.000	0.000	0.000	0.000	0.000
255	A	279	SER	0	-0.041	-0.093	53.384	0.000	0.000	0.000	0.000	0.000	0.000
256	A	280	GLN	0	-0.050	-0.025	53.811	0.001	0.001	0.000	0.000	0.000	0.000
257	A	281	THR	0	0.047	0.028	52.885	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	282	LEU	0	0.083	0.040	46.654	0.000	0.000	0.000	0.000	0.000	0.000
259	A	283	SER	0	-0.032	-0.014	50.876	0.000	0.000	0.000	0.000	0.000	0.000
260	A	284	GLY	0	0.070	0.026	52.721	0.000	0.000	0.000	0.000	0.000	0.000
261	A	285	LEU	0	-0.004	0.001	48.858	0.000	0.000	0.000	0.000	0.000	0.000
262	A	286	ILE	0	-0.021	0.005	45.980	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	287	VAL	0	-0.048	-0.020	45.487	0.001	0.001	0.000	0.000	0.000	0.000
264	A	288	GLU	-1	-0.945	-0.968	46.017	-0.019	-0.019	0.000	0.000	0.000	0.000
265	A	289	ASP	-1	-0.842	-0.937	44.793	-0.022	-0.022	0.000	0.000	0.000	0.000
266	A	290	SER	0	0.044	0.010	43.503	0.000	0.000	0.000	0.000	0.000	0.000
267	A	291	ASN	0	0.032	0.026	45.171	0.000	0.000	0.000	0.000	0.000	0.000
268	A	292	ALA	0	-0.048	-0.020	48.794	0.001	0.001	0.000	0.000	0.000	0.000
269	A	293	SER	0	-0.006	-0.021	44.623	0.000	0.000	0.000	0.000	0.000	0.000
270	A	294	LEU	0	0.008	0.014	47.614	0.000	0.000	0.000	0.000	0.000	0.000
271	A	295	LYS	1	0.920	0.951	48.850	0.019	0.019	0.000	0.000	0.000	0.000
272	A	296	LEU	0	0.012	0.009	49.702	0.001	0.001	0.000	0.000	0.000	0.000
273	A	297	ILE	0	0.020	0.015	46.009	0.000	0.000	0.000	0.000	0.000	0.000
274	A	298	LYS	1	0.935	0.957	50.505	0.022	0.022	0.000	0.000	0.000	0.000
275	A	299	ASP	-1	-0.816	-0.868	53.290	-0.019	-0.019	0.000	0.000	0.000	0.000
276	A	300	ALA	0	0.052	0.013	52.128	0.000	0.000	0.000	0.000	0.000	0.000
277	A	301	LEU	0	-0.032	0.004	49.380	0.000	0.000	0.000	0.000	0.000	0.000
278	A	302	GLY	0	0.016	0.021	53.992	0.000	0.000	0.000	0.000	0.000	0.000
279	A	303	ARG	1	0.933	0.967	57.414	0.019	0.019	0.000	0.000	0.000	0.000
280	A	304	LYS	1	0.880	0.934	60.811	0.016	0.016	0.000	0.000	0.000	0.000
281	A	305	LYS	1	0.823	0.908	56.197	0.021	0.021	0.000	0.000	0.000	0.000
282	A	306	SER	0	-0.034	-0.044	58.220	0.001	0.001	0.000	0.000	0.000	0.000
283	A	307	ASP	-1	-0.824	-0.922	59.896	-0.016	-0.016	0.000	0.000	0.000	0.000
284	A	308	ILE	0	-0.086	-0.031	53.655	0.000	0.000	0.000	0.000	0.000	0.000
285	A	309	GLY	0	0.032	0.013	55.190	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	310	GLU	-1	-0.936	-0.969	55.281	-0.019	-0.019	0.000	0.000	0.000	0.000
287	A	311	LYS	1	0.798	0.899	53.334	0.019	0.019	0.000	0.000	0.000	0.000
288	A	312	ALA	0	0.006	-0.015	51.036	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	313	ALA	0	0.003	0.003	50.938	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	314	ASN	0	0.052	0.024	52.312	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	315	MET	0	-0.025	0.001	45.182	0.000	0.000	0.000	0.000	0.000	0.000
292	A	316	ILE	0	-0.007	-0.009	47.577	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	317	ALA	0	0.011	0.012	48.191	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	318	LEU	0	-0.017	0.006	48.059	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	319	ASN	0	-0.004	0.004	43.451	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	320	ALA	0	0.037	0.007	44.624	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	321	GLY	0	0.004	0.009	46.342	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	322	ALA	0	-0.029	-0.016	43.352	0.000	0.000	0.000	0.000	0.000	0.000
299	A	323	GLY	0	0.045	0.017	42.533	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	324	ILE	0	0.019	0.002	43.531	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	325	TYR	0	-0.059	-0.034	45.274	0.000	0.000	0.000	0.000	0.000	0.000
302	A	326	VAL	0	0.005	0.017	40.397	0.000	0.000	0.000	0.000	0.000	0.000
303	A	327	SER	0	-0.035	-0.033	42.133	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	328	GLY	0	-0.017	-0.017	43.353	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	329	LEU	0	-0.034	0.002	45.959	0.001	0.001	0.000	0.000	0.000	0.000
306	A	330	ALA	0	0.003	0.006	48.392	0.002	0.002	0.000	0.000	0.000	0.000
307	A	331	THR	0	-0.019	-0.018	48.638	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	332	SER	0	-0.019	-0.025	49.740	0.000	0.000	0.000	0.000	0.000	0.000
309	A	333	TYR	0	0.084	0.024	46.826	0.000	0.000	0.000	0.000	0.000	0.000
310	A	334	LYS	1	0.939	0.976	49.149	0.025	0.025	0.000	0.000	0.000	0.000
311	A	335	GLN	0	-0.010	-0.007	52.727	0.000	0.000	0.000	0.000	0.000	0.000
312	A	336	GLY	0	0.064	0.034	49.621	0.000	0.000	0.000	0.000	0.000	0.000
313	A	337	VAL	0	0.033	0.011	50.033	0.000	0.000	0.000	0.000	0.000	0.000
314	A	338	ALA	0	-0.075	-0.028	51.816	0.001	0.001	0.000	0.000	0.000	0.000
315	A	339	LEU	0	0.063	0.033	52.187	0.001	0.001	0.000	0.000	0.000	0.000
316	A	340	ALA	0	0.005	-0.001	50.098	0.000	0.000	0.000	0.000	0.000	0.000
317	A	341	HIS	0	-0.014	-0.009	52.031	0.000	0.000	0.000	0.000	0.000	0.000
318	A	342	ASP	-1	-0.896	-0.952	54.999	-0.022	-0.022	0.000	0.000	0.000	0.000
319	A	343	ILE	0	-0.035	-0.008	52.006	0.001	0.001	0.000	0.000	0.000	0.000
320	A	344	ILE	0	-0.053	-0.019	50.911	0.000	0.000	0.000	0.000	0.000	0.000
321	A	345	TYR	0	-0.014	-0.024	54.575	0.001	0.001	0.000	0.000	0.000	0.000
322	A	346	GLY	0	-0.042	-0.002	57.902	0.001	0.001	0.000	0.000	0.000	0.000
323	A	347	GLY	0	-0.065	-0.035	56.904	0.001	0.001	0.000	0.000	0.000	0.000
324	A	348	GLN	0	0.045	0.005	54.946	0.000	0.000	0.000	0.000	0.000	0.000
325	A	349	ALA	0	0.059	0.037	50.498	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	350	LEU	0	-0.027	-0.012	51.118	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	351	GLU	-1	-0.899	-0.953	53.026	-0.022	-0.022	0.000	0.000	0.000	0.000
328	A	352	LYS	1	0.866	0.921	48.142	0.030	0.030	0.000	0.000	0.000	0.000
329	A	353	MET	0	-0.048	-0.018	47.475	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	354	SER	0	0.016	0.007	49.557	0.000	0.000	0.000	0.000	0.000	0.000
331	A	355	ILE	0	0.026	0.012	50.699	0.000	0.000	0.000	0.000	0.000	0.000
332	A	356	LEU	0	0.002	0.004	43.623	0.000	0.000	0.000	0.000	0.000	0.000
333	A	357	SER	0	-0.065	-0.051	47.124	0.000	0.000	0.000	0.000	0.000	0.000
334	A	358	GLU	-1	-0.985	-1.001	48.632	-0.023	-0.023	0.000	0.000	0.000	0.000
335	A	359	PHE	0	0.022	0.011	44.315	0.000	0.000	0.000	0.000	0.000	0.000
336	A	360	THR	0	0.014	-0.007	43.532	0.000	0.000	0.000	0.000	0.000	0.000
337	A	361	LYS	1	0.928	0.970	45.471	0.024	0.024	0.000	0.000	0.000	0.000
338	A	362	ALA	0	-0.001	0.003	48.045	0.001	0.001	0.000	0.000	0.000	0.000
339	A	363	LEU	0	-0.091	-0.047	42.667	0.000	0.000	0.000	0.000	0.000	0.000
340	A	364	LYS	1	0.812	0.920	39.424	0.036	0.036	0.000	0.000	0.000	0.000
341	A	365	GLU	-1	-0.998	-0.974	45.351	-0.025	-0.025	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:PRO)